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NCID-ZINC05158647

 MMsINC code: MMs02444617
Type: Neutral
Formula: C12H16N5O6P
SMILES:   P1(OC2C(OC(n3c4ncnc(N)c4nc3)C2O)CO1)(OCC)=O
InChI:   InChI=1/C12H16N5O6P/c1-2-20-24(19)21-3-6-9(23-24)8(18)12(22-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18H,2-3H2,1H3,(H2,13,14,15)/t6-,8+,9-,12-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.263 g/mol  logS: -2.11921  SlogP: -0.7479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889953  Sterimol/B1: 2.07312  Sterimol/B2: 2.89605  Sterimol/B3: 4.96569
  Sterimol/B4: 6.67006  Sterimol/L: 15.5667 
 
 Surface and Volume Properties
  Accessible surface: 551.99  Positive charged surface: 392.676  Negative charged surface: 159.315  Volume: 285.75
  Hydrophobic surface: 257.01  Hydrophilic surface: 294.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02444618
NCID-ZINC05158647